2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol

C13H17F3O2 — CID 117409979

IUPAC2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol
SMILESCOc1c(F)cc(C(C)(F)F)cc1C(C)(C)CO
InChIInChI=1S/C13H17F3O2/c1-12(2,7-17)9-5-8(13(3,15)16)6-10(14)11(9)18-4/h5-6,17H,7H2,1-4H3
InChIKeyHEHYTULDTJXBNR-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.22
Rot. Bonds4

About 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol

2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol (PubChem CID 117409979) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol
PubChem CID117409979
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol
SMILESCOc1c(F)cc(C(C)(F)F)cc1C(C)(C)CO
InChIInChI=1S/C13H17F3O2/c1-12(2,7-17)9-5-8(13(3,15)16)6-10(14)11(9)18-4/h5-6,17H,7H2,1-4H3
InChIKeyHEHYTULDTJXBNR-UHFFFAOYSA-N
XLogP3.22
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]methanol
CID 84685355
2-[3-fluoro-5-(1-fluoroethyl)-2-methoxyphenyl]-2-methylpropan-1-ol
CID 117362497
2-(3-fluoro-2-methoxy-5-nitrophenyl)-2-methylpropan-1-ol
CID 117359252
2-(5-bromo-4-fluoro-2,3-dimethoxyphenyl)-2-methylpropan-1-ol
CID 117492168
3-fluoro-5-(1-hydroxy-2-methylpropan-2-yl)-2-methoxybenzonitrile
CID 117319522
2-(4,6-difluoro-2,3-dimethoxyphenyl)-2-methylpropan-1-ol
CID 117367449
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-N-methylmethanamine
CID 84696551
6-bromo-2-fluoro-4-(1-hydroxy-2-methylpropan-2-yl)-3-methoxyphenol
CID 117472979
1-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]cyclopropan-1-ol
CID 117367345
1,3-difluoro-2-methoxy-5-(2-methylbutan-2-yl)benzene
CID 146480194
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
2-[2-fluoro-5-(2-fluoropropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 117328986

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol (CID 117409979) is 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol is COc1c(F)cc(C(C)(F)F)cc1C(C)(C)CO.
What is the InChIKey of 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol?
The InChIKey is HEHYTULDTJXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-12(2,7-17)9-5-8(13(3,15)16)6-10(14)11(9)18-4/h5-6,17H,7H2,1-4H3.
What are the key properties of 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol?
2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol has a molecular weight of 262.27 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,1-difluoroethyl)-3-fluoro-2-methoxyphenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 117409979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).